3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole

C63H41N5 — CID 129163665

About 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole

3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole (PubChem CID 129163665) has the molecular formula C63H41N5 and a molecular weight of 868.06 g/mol. Its IUPAC name is 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole
• PubChem CID: 129163665
• Molecular Formula: C63H41N5
• Molecular Weight: 868.06 g/mol
• Exact Mass: 867.34
• IUPAC Name: 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole
• SMILES: CC1(C)c2cc(-c3ccc4c5cc6c(cc5n(-c5ccccn5)c4c3)c3ccccc3n6-c3ccccn3)ccc2-c2cc3c(cc21)c1ccccc1n3-c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C63H41N5/c1-63(2)52-31-38(25-27-43(52)48-35-58-49(34-53(48)63)45-19-7-9-21-54(45)66(58)56-33-40-15-3-4-16-41(40)42-17-5-6-18-44(42)56)39-26-28-47-51-37-59-50(36-60(51)68(57(47)32-39)62-24-12-14-30-65-62)46-20-8-10-22-55(46)67(59)61-23-11-13-29-64-61/h3-37H,1-2H3
• InChIKey: LQABAWGOOLFVAL-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.06
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole?

The IUPAC name of 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole (CID 129163665) is 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole.

What is the SMILES notation for 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole?

The canonical SMILES for 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole is CC1(C)c2cc(-c3ccc4c5cc6c(cc5n(-c5ccccn5)c4c3)c3ccccc3n6-c3ccccn3)ccc2-c2cc3c(cc21)c1ccccc1n3-c1cc2ccccc2c2ccccc12.

What is the InChIKey of 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole?

The InChIKey is LQABAWGOOLFVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N5/c1-63(2)52-31-38(25-27-43(52)48-35-58-49(34-53(48)63)45-19-7-9-21-54(45)66(58)56-33-40-15-3-4-16-41(40)42-17-5-6-18-44(42)56)39-26-28-47-51-37-59-50(36-60(51)68(57(47)32-39)62-24-12-14-30-65-62)46-20-8-10-22-55(46)67(59)61-23-11-13-29-64-61/h3-37H,1-2H3.

What are the key properties of 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole?

3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole has a molecular weight of 868.06 g/mol, XLogP of 16.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(11,11-dimethyl-5-phenanthren-9-ylindeno[1,2-b]carbazol-9-yl)-5,11-dipyridin-2-ylindolo[3,2-b]carbazole is sourced from PubChem (CID 129163665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).